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PUBCHEM-ZINC06506148

 MMsINC code: MMs03775236
Type: Neutral
Formula: C9H11NO4
SMILES:   Oc1ccc(cc1)CC(NO)C(O)=O
InChI:   InChI=1/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.19 g/mol  logS: -0.54855  SlogP: 0.36667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633721  Sterimol/B1: 2.44386  Sterimol/B2: 2.97679  Sterimol/B3: 2.98504
  Sterimol/B4: 5.79616  Sterimol/L: 12.3094 
 
 Surface and Volume Properties
  Accessible surface: 383.006  Positive charged surface: 234.282  Negative charged surface: 148.724  Volume: 177.25
  Hydrophobic surface: 177.021  Hydrophilic surface: 205.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03775237
PUBCHEM-ZINC06506148